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陈向荣, Xiang-Rong Chen, , Yu-Lin Bai, Jun Zhu, and Xiang-Dong Yang
PHYSICAL REVIEW A 69, 034701 (2004),-0001,():
-1年11月30日
The intermolecular interaction potentials of methane (CH4) dimer are calculated within the density functional theory in the local density approximation (LDA). It is found that the calculated potentials have minima when the intermolecular distance of (CH4) dimer is about 7.0 a.u., which is in good agreement with the experiment. The depth of the potential is 0.017 eV. The results obtained by our LDA calculations seem to agree well with those obtained by MP2, MP3, and CCSD from the M
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陈向荣, Cui-E Hu, , a), Zhao-Yi Zeng, Lin Zhang, b), Xiang-Rong Chen, Ling-Cang Cai, and Dario Alfe
JOURNAL OF APPLIED PHYSICS 107, 093509 (2010),-0001,():
-1年11月30日
We report a detailed first-principles calculation to investigate the structures, elastic constants, and phase transition of Ti. The axial ratios of both a-Ti and w-Ti are nearly constant under hydrostatic compression, which confirms the latest experimental results. From the high pressure elastic constants, we find that the a-Ti is unstable when the applied pressures are larger than 24.2 GPa, but the w-Ti is mechanically stable at all range of calculated pressure. The calculated phonon dispersion curves agree well with experiments. Under compression, we captured a large softening around point of w-Ti. When the pressure is raised to 35.9 GPa, the frequencies around the point along-M-K and -A in transverse acoustical branches become imaginary, indicating a structural instability. Within quasiharmonic approximation, we obtained the full phase diagram and accurate thermal equations of state of Ti. The phase transition w-Ti→a-Ti→b-Ti at zero pressure occurs at 146K and 1143K, respectively. The predicted triple point is at 9.78 GPa, 931 K, which is close to the experimental data. Our thermal equations of state confirm the available experimental results and are extended to a wider pressure and temperature range.
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【期刊论文】Spin-polarized transport through a quantum wire on a graphene surface
陈向荣, Yang Fu-Bin, Cheng Yan, Liu Fu-Ti, Chen Xiang-Rong
Appl. Phys. Lett. 102 (2013) 011911 ,-0001,():
-1年11月30日
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陈向荣, Fen Luo, Yan Cheng, Ling-Cang Cai, Xiang-Rong Chen
J. Appl. Phys. 113, 033517 (2013),-0001,():
-1年11月30日
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【期刊论文】Quantum transport of Au-S-S-Au nanoscale junctions
陈向荣, Yu Jing-Xin, Chen Xiang-Rong , Sanvito Stefano, Cheng Yan
Appl. Phys. Lett.,-0001,():
-1年11月30日
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